4-(4,5-Dihydro-1H-imidazol-2-yl)-N-(4-{[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoyl}phenyl)benzamide--hydrogen chloride (1/1)

CAS Number: 13551-99-0

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O=C(c(cc1)ccc1C1=NCCN1)Nc(cc1)ccc1C(Nc(cc1)ccc1C1=NCCN1)=O.Cl

Molecule Information

Mutagenic: low Tumorigenic: none Irritant: none

Formula

HCl.C26H24N6O2

Molecular Weight

452.517

Drug-likeness

3.9806

CAS

13551-99-0

InChI key

RIQIJFUYCWVTLN-UHFFFAOYSA-N

SMILES

O=C(c(cc1)ccc1C1=NCCN1)Nc(cc1)ccc1C(Nc(cc1)ccc1C1=NCCN1)=O.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

low

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	13551-99-0
Molecule Name	4-(4,5-Dihydro-1H-imidazol-2-yl)-N-(4-{[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoyl}phenyl)benzamide--hydrogen chloride (1/1)
Molecular Formula	HCl.C26H24N6O2
SMILES	O=C(c(cc1)ccc1C1=NCCN1)Nc(cc1)ccc1C(Nc(cc1)ccc1C1=NCCN1)=O.Cl
InChI	InChI=1S/C26H24N6O2.ClH/c33-25(19-3-1-17(2-4-19)23-27-13-14-28-23)32-22-11-7-20(8-12-22)26(34)31-21-9-5-18(6-10-21)24-29-15-16-30-24;/h1-12H,13-16H2,(H,27,28)(H,29,30)(H,31,34)(H,32,33);1H
InChI Key	RIQIJFUYCWVTLN-UHFFFAOYSA-N
CanonicalSyTyLFy	d7aa918bb6076433
TotalMolweight	488.978
Molecular Weight	452.517
MonoisotopicMass	452.196074
CLogP	2.6964
CLogS	-5.054
H Acceptors	8
H Donors	4
TotalSurfaceArea	348.1
Relative PSA	0.27274
PolarSurfaceArea	106.98
Drug-likeness	3.9806
Mutagenic	low
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.64706
Molecula Flexibility	0.46461
Molecular Complexity	0.78935
Fragments	2
Non HAtoms	34
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	4
Symmetricatoms	6
Amides	2
BasicNitrogens	2

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
100-86-7	none	none	none	C10H14O	150.22	-2.4187	ChemrytIQ
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449	ChemrytIQ
100-22-1	high	high	none	C10H16N2	164.251	0.40939	ChemrytIQ
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574	ChemrytIQ
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269	ChemrytIQ
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529	ChemrytIQ
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
100-66-3	high	none	high	C7H8O	108.14	-2.0846	ChemrytIQ
100-54-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356	ChemrytIQ
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299	ChemrytIQ
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926	ChemrytIQ
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
1000018-06-3	none	none	none	C8H8N3Br	226.077	0.34749	ChemrytIQ
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988	ChemrytIQ
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344	ChemrytIQ
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926	ChemrytIQ
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677	ChemrytIQ